Compound Detail
CHEMBL503256
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(I)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL503256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLNLOFBLBCXERM-RLNMLFRGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
938.4
MW (Da)
-1.07
ALogP
19
HBA
7
HBD
335.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 5.26 | 5.26 | 5490.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.0 | 5.0 | 9970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | EC50 | = | 5490.0 | nM | 5.26 | Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed... | 18514530 |
| P2Y purinoceptor 2 | EC50 | = | 9970.0 | nM | 5.0 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 18514530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 2 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 4 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine